It is better to show the standard output and what is written in the non-empty error files if any.
________________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041...@gmail.com> Sent: Thursday, September 30, 2021 4:04 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Query about HSE06 Dear Sir, The SCF (with full Hybrid DFT) stops at the first cycle with the error start (Thu Sep 30 19:20:13 IST 2021) with lapw0 (400/99 to go) cycle 1 (Thu Sep 30 19:20:13 IST 2021) (400/99 to go) > lapw0 -grr (19:20:13) 201.1u 0.9s 1:18.91 256.1% 0+0k 0+731760io 0pf+0w > lapw0 (19:21:32) 167.0u 0.6s 0:56.97 294.3% 0+0k 0+211856io 0pf+0w > lapw1 -up -c (19:22:29) 277.6u 21.4s 1:19.85 374.5% 0+0k 32+171728io > 0pf+0w > lapw1 -dn -c (19:23:49) 338.3u 48.0s 2:00.62 320.3% 0+0k 32+171728io > 0pf+0w > lapw2 -up -fermi -c (19:25:50) 0.9u 0.0s 0:01.18 83.8% 0+0k 16+20232io > 0pf+0w > lapw2 -dn -fermi -c (19:25:52) 0.9u 0.0s 0:00.97 103.0% 0+0k 0+20240io > 0pf+0w > lapw2 -up -c (19:25:53) 19.0u 7.6s 0:11.34 235.8% 0+0k 8+124800io > 0pf+0w > lapw2 -dn -c (19:26:05) 17.9u 8.5s 0:12.02 220.4% 0+0k 0+124792io > 0pf+0w > lcore -up (19:26:17) 2.3u 0.0s 0:02.82 84.7% 0+0k 32+26072io 0pf+0w > lcore -dn (19:26:20) 2.2u 0.0s 0:02.76 82.6% 0+0k 8+26064io 0pf+0w > hf -up -mode1 -c (19:26:23) 0.0u 0.0s 0:00.05 0.0% 0+0k 2944+8io > 7pf+0w > hf -dn -mode1 -c (19:26:24) 0.0u 0.0s 0:00.02 0.0% 0+0k 0+8io > 0pf+0w > lapw2 -up -hf -c (19:26:24) 0.8u 0.0s 0:01.09 87.1% 0+0k 6120+20200io > 13pf+0w error: command /usr/local/Wien2k/lapw2c uplapw2.def failed > stop error I am attaching the struct file here with this mail. I am using 1k point initially for testing. Looking forward to your advice. with regards,. On Thu, 30 Sept 2021 at 16:43, Peter Blaha <pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>> wrote: And the manual says: use "AT LEAST" nband+1; but the recommendation is for sure to use some more, eg. 10 % more !! Am 9/30/21 um 1:09 PM schrieb Tran, Fabien: > The steps are correct. The number of occupied bands is indicated in case.scf > (:BAN). > nband is a parameter like RKmax that has to be tested for convergence. > > ________________________________________ > From: Wien > <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> > on behalf of shamik chakrabarti > <shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>> > Sent: Thursday, September 30, 2021 12:56 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Query about HSE06 > > Dear Prof. Tran, > > I am describing the steps to run HSE06 below. Please correct > me if I am wrong. > (1) Run a spin-polarized SCF with GGA. > (2) Save_lapw > (3) init_hf_lapw > (4) edit case.inhf to put the no. of bands at nband. The value of nband > should be the number of occupied bands+1. But how to know the number of > occupied bands? > (5) runsp_lapw -hf > > Are these the correct sequence? > > with regards, > > On Wed, 29 Sept 2021 at 18:49, Tran, Fabien > <fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at><mailto:fabien.t...@tuwien.ac.at<mailto:fabien.t...@tuwien.ac.at>>> > wrote: > Hybrid functionals can be used to calculate the shape of the unit cell > (lattice > constants and angles), but not the position of atoms (the forces are not > implemented for hybrids). > > How to prepare and run a calculation with hybrids is explained in sections > 4.5.9 and 7.7 of the user's guide. > > ________________________________________ > From: Tran, Fabien > Sent: Wednesday, September 29, 2021 3:10 PM > To: Tran, Fabien > Subject: [Wien] Query about HSE06 > > Dear Wien2k users, > > I want to use HSE06 for an oxide material. From > the mailing list, I have come to know that HSE06 can not be used for > structural optimization & the optimized structure has to be obtained from > GGA. Please correct me if I am wrong. > > My query is how to set up the case.inhf file for running HSE06? On page > 136 of the user guide it is written that Lambda=0.165 bohr-1, the results > are very close to that for HSE06. But what is the proper format of the > input file to use HSE06? > > Any response is eagerly awaited. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at> WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html